4-[5-({3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 492398
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: n1c(noc1CN1CC(CN2C(=O)CCC2)CCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H24N4O4/c25-18-4-2-10-24(18)12-14-3-1-9-23(11-14)13-17-21-19(22-28-17)15-5-7-16(8-6-15)20(26)27/h5-8,14H,1-4,9-13H2,(H,26,27)
• InChIKey: INPFEUXJTUYWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-[5-({3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-[5-({3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6919239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0461003
• LogD (pH = 7.4): -1.2709016
• Log P: -1.0520965
• 摩尔折射率: 114.5479 cm^3
• 极化性: 39.612362 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.34
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6